Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
|
|
You are here: Calculated > Energy > Correlation > Full vs Frozen core energies |
Energy (hartrees) | |
---|---|
frozen core | -580.3911028 |
correlated core | -580.5155309 |
difference | -0.1244282 |
Energy (hartrees) | |
---|---|
frozen core | -580.3913881 |
correlated core | -580.5155758 |
difference | -0.1241877 |
Energy (hartrees) | |
---|---|
frozen core | -580.3540426 |
correlated core | -580.4822255 |
difference | -0.1281829 |